2-[(2E,5E,7E,9R,10R,11E)-7-ethyl-10-hydroxy-3,9,11-trimethyl-trideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-pyridin-4-ol

ID: ALA5187318

PubChem CID: 168282734

Max Phase: Preclinical

Molecular Formula: C26H39NO4

Molecular Weight: 429.60

Names and Identifiers

Canonical SMILES:  C/C=C(\C)[C@H](O)[C@H](C)/C=C(/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C)CC

Standard InChI:  InChI=1S/C26H39NO4/c1-9-18(4)23(28)19(5)16-21(10-2)13-11-12-17(3)14-15-22-20(6)24(29)25(30-7)26(27-22)31-8/h9,11,13-14,16,19,23,28H,10,12,15H2,1-8H3,(H,27,29)/b13-11+,17-14+,18-9+,21-16+/t19-,23+/m1/s1

Standard InChI Key:  DTEYUTSIFZFTBT-QVQKQSSJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5187318

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 429.60

Molecular Weight (Monoisotopic): 429.2879

AlogP: 5.85

#Rotatable Bonds: 11

Polar Surface Area: 71.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.91

CX Basic pKa: 1.94

CX LogP: 5.83

CX LogD: 5.83

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: 1.62

References

1. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X..  (2022)  Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis.,  230  [PMID:35063731] [10.1016/j.ejmech.2022.114117]

Source

Source(1):

• Scientific Literature